(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol

C33H51NO3 — CID 123286610

IUPAC(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol
SMILESCC1(C)CC[C@]2(CCCO)CC[C@]3(C)[C@H](C(O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H51NO3/c1-28(2)12-14-33(10-8-16-35)15-13-32(7)26(22(33)19-28)23(36)17-25-30(5)18-21-20-34-37-27(21)29(3,4)24(30)9-11-31(25,32)6/h17,20,22-24,26,35-36H,8-16,18-19H2,1-7H3/t22-,23?,24-,26-,30-,31+,32+,33+/m0/s1
InChIKeyPMLMLHMATUREOU-WLCIGCQESA-N
MW509.78 g/mol
LogP7.23
Rot. Bonds3

About (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol

(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol (PubChem CID 123286610) has the molecular formula C33H51NO3 and a molecular weight of 509.78 g/mol. Its IUPAC name is (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol.

Molecular Properties

Compound Name(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol
PubChem CID123286610
Molecular FormulaC33H51NO3
Molecular Weight509.78 g/mol
Exact Mass509.39
IUPAC Name(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol
SMILESCC1(C)CC[C@]2(CCCO)CC[C@]3(C)[C@H](C(O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H51NO3/c1-28(2)12-14-33(10-8-16-35)15-13-32(7)26(22(33)19-28)23(36)17-25-30(5)18-21-20-34-37-27(21)29(3,4)24(30)9-11-31(25,32)6/h17,20,22-24,26,35-36H,8-16,18-19H2,1-7H3/t22-,23?,24-,26-,30-,31+,32+,33+/m0/s1
InChIKeyPMLMLHMATUREOU-WLCIGCQESA-N
XLogP7.23
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol?
The IUPAC name of (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol (CID 123286610) is (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol.
What is the SMILES notation for (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol?
The canonical SMILES for (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol is CC1(C)CC[C@]2(CCCO)CC[C@]3(C)[C@H](C(O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol?
The InChIKey is PMLMLHMATUREOU-WLCIGCQESA-N. The full InChI is InChI=1S/C33H51NO3/c1-28(2)12-14-33(10-8-16-35)15-13-32(7)26(22(33)19-28)23(36)17-25-30(5)18-21-20-34-37-27(21)29(3,4)24(30)9-11-31(25,32)6/h17,20,22-24,26,35-36H,8-16,18-19H2,1-7H3/t22-,23?,24-,26-,30-,31+,32+,33+/m0/s1.
What are the key properties of (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol?
(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol has a molecular weight of 509.78 g/mol, XLogP of 7.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol is sourced from PubChem (CID 123286610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).